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Explaining the magnetism of gold

preprint
submitted on 09.09.2017 and posted on 15.09.2017 by Robson de Farias

In the present work, a computational study is performed in order to clarify the possible magnetic nature of gold. For such purpose, gas phase Au2 (zero charge) is modelled, in order to calculate its gas phase formation enthalpy. The calculated values were compared with the experimental value obtained by means of Knudsen effusion mass spectrometric studies [5]. Based on the obtained formation enthalpy values for Au2, the compound with two unpaired electrons is the most probable one. The calculated ionization energy of modelled Au2 with two unpaired electrons is 8.94 eV and with zero unpaired electrons, 11.42 eV. The difference (11.42-8.94 = 2.48 eV = 239.29 kJmol-1), is in very good agreement with the experimental value of 226.2 ± 0.5 kJmol-1 to the Au-Au bond7. So, as expected, in the specie with none unpaired electrons, the two 6s1 (one of each gold atom) are paired, forming a chemical bond with bond order 1. On the other hand, in Au2 with two unpaired electrons, the s-d hybridization prevails, because the relativistic contributions. A molecular orbital energy diagram for gas phase Au2 is proposed, explaining its paramagnetism (and, by extension, the paramagnetism of gold clusters and nanoparticles).

History

Topic

  • Magnetism

Email Address of Submitting Author

robdefarias@yahoo.com.br

Institution

Universidade Federal do Rio Grande do Norte

Country

Brazil

ORCID For Submitting Author

0000-0003-3132-7754

Declaration of Conflict of Interest

There are not any conflict of interest

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